ChemSpider 2D Image | 1,2-Cyclopropanedicarbonitrile, 3-[(3S)-3-[(1R,2R)-2-cyano-2-methylcyclopropyl]-2-[(1S,2S)-2-cyano-2-methylcyclopropyl]-3-methyl-1-cyclopropen-1-yl]-1-methyl-, (1S,2R,3R)- | C20H20N4

1,2-Cyclopropanedicarbonitrile, 3-[(3S)-3-[(1R,2R)-2-cyano-2-methylcyclopropyl]-2-[(1S,2S)-2-cyano-2-methylcyclopropyl]-3-methyl-1-cyclopropen-1-yl]-1-methyl-, (1S,2R,3R)-

  • Molecular FormulaC20H20N4
  • Average mass316.400 Da
  • Monoisotopic mass316.168793 Da
  • ChemSpider ID30658709

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2-Cyclopropanedicarbonitrile, 3-[(3S)-3-[(1R,2R)-2-cyano-2-methylcyclopropyl]-2-[(1S,2S)-2-cyano-2-methylcyclopropyl]-3-methyl-1-cyclopropen-1-yl]-1-methyl-, (1S,2R,3R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 545.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 263.0±24.0 °C
Index of Refraction: 1.589
Molar Refractivity: 85.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.12
ACD/KOC (pH 5.5): 155.87
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.12
ACD/KOC (pH 7.4): 155.87
Polar Surface Area: 95 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 254.1±5.0 cm3

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